Li4PrTm3Si8

High-Entropy Materials HEA

MP-ID: mp-3296603 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Li4PrTm3Si8

MP-ID

mp-3296603

Elements

Sites

Density

5.0888

g/cm³

Volume

293.74

Å³

Cell a

3.7716

Cell b

7.6341

Cell c

10.2019

α Angle

89.61

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.67	10.2016	2.2	(0,0,1)
11.59	7.6340	1.4	(0,1,0)
14.44	6.1320	53.1	(0,1,1)
14.54	6.0924	42.2	(0,1,-1)
17.39	5.1008	3.4	(0,0,2)
20.88	4.2545	28.3	(0,1,2)
21.01	4.2280	26.9	(0,1,-2)
23.30	3.8170	13.8	(0,2,0)
24.85	3.5829	29.2	(0,2,1)
24.96	3.5671	27.0	(0,2,-1)
25.17	3.5376	61.7	(1,0,1)
27.77	3.2126	16.4	(1,1,1)
27.82	3.2069	21.1	(1,1,-1)
28.67	3.1141	20.4	(0,1,3)
28.81	3.0985	21.9	(0,1,-3)
31.70	2.8223	27.0	(1,1,2)
31.79	2.8145	27.4	(1,1,-2)
33.40	2.6828	100.0	(1,2,0)
34.53	2.5976	2.5	(1,2,1)
34.61	2.5916	1.2	(1,2,-1)
35.19	2.5504	34.3	(0,0,4)
35.23	2.5476	10.1	(0,2,3)
35.47	2.5306	12.7	(0,2,-3)
35.55	2.5256	31.6	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.59365

eV/atom

Energy/atom

-14.00016

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0002

eV/atom

Volume/atom

18.36

Å³

c/a Ratio

2.7049

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1803

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8131

J/mol·K

Ω Parameter

1.4974

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.181%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4097

smaller = more stable mixing

VEC

4.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8514

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296603

Reference Citation

The crystal structure and related material properties of Li4PrTm3Si8 were obtained from the Materials Project database (MP-ID: mp-3296603, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li4PrTm3Si8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77161527
_cell_length_b   7.63412405
_cell_length_c   10.20185389
_cell_angle_alpha   89.61348197
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4PrTm3Si8
_chemical_formula_sum   'Li4 Pr1 Tm3 Si8'
_cell_volume   293.73507990
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.25000000  0.99409830  0.39329209  1.0
  Li  Li1  1  0.75000000  0.01148959  0.60971813  1.0
  Li  Li2  1  0.25000000  0.48712132  0.10582532  1.0
  Li  Li3  1  0.75000000  0.51171874  0.89419855  1.0
  Pr  Pr4  1  0.75000000  0.35791232  0.36296371  1.0
  Tm  Tm5  1  0.25000000  0.13375714  0.86315760  1.0
  Tm  Tm6  1  0.75000000  0.86057212  0.13468835  1.0
  Tm  Tm7  1  0.25000000  0.63948581  0.63749130  1.0
  Si  Si8  1  0.75000000  0.25831288  0.06079793  1.0
  Si  Si9  1  0.25000000  0.73392592  0.93172803  1.0
  Si  Si10  1  0.75000000  0.77376533  0.43205382  1.0
  Si  Si11  1  0.25000000  0.23202328  0.57834069  1.0
  Si  Si12  1  0.75000000  0.84424928  0.82023171  1.0
  Si  Si13  1  0.25000000  0.14827652  0.17175844  1.0
  Si  Si14  1  0.75000000  0.34705455  0.68517030  1.0
  Si  Si15  1  0.25000000  0.66623492  0.31858302  1.0

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